Crystallography Open Database

Information card for entry 4107274

Preview

Coordinates	4107274.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H43 B F15 N O2 W
Calculated formula	C53 H43 B F15 N O2 W
SMILES	[W](=CC(C)(C)C)(n1c(C)ccc1C)(Oc1c(c2c(C)cc(C)cc2C)cccc1c1c(C)cc(C)cc1C)O[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Z-Selective Olefin Metathesis Reactions Promoted by Tungsten Oxo Alkylidene Complexes
Authors of publication	Dmitry V. Peryshkov; Richard R. Schrock; Michael K. Takase; Peter Müller; Amir H. Hoveyda
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	20754 - 20757
a	13.2954 ± 0.0011 Å
b	21.6218 ± 0.0018 Å
c	16.9582 ± 0.0015 Å
α	90°
β	93.976 ± 0.002°
γ	90°
Cell volume	4863.2 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0529
Weighted residual factors for all reflections included in the refinement	0.0574
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178818 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/72.	4107274.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107274.cif
54926	2012-04-30	cif/ Adding structures of 4107274 via cif-deposit CGI script.	4107274.cif